Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.     

Secure image encryption scheme using 4D-Hyperchaotic systems based reconfigurable pseudo-random number generator and S-Box

This paper introduces the design of a hardware efficient reconfigurable pseudorandom number generator (PRNG) using two different feedback controllers based four-dimensional (4D) hyperchaotic systems i.e. Hyperchaotic-1 and -2 to provide confidentiality for digital images. The parameter's value of these two hyperchaotic systems is set to be a specific value to get the benefits i.e. all the multiplications (except a few multiplications) are performed using hardwired shifting operations rather than the binary multiplications, which doesn't utilize any hardware resource. The ordinary differential equations (ODEs) of these two systems have been exploited to build a generic architecture that fits in a single architecture. The proposed architecture provides an opportunity to switch between two different 4D hyperchaotic systems depending on the required behavior. To ensure the security strength, that can be also used in the encryption process in which encrypt the input data up to two times successively, each time using a different PRNG configuration. The proposed reconfigurable PRNG has been designed using Verilog HDL, synthesized on the Xilinx tool using the Virtex-5 (XC5VLX50T) and Zynq (XC7Z045) FPGA, its analysis has been done using Matlab tool. It has been found that the proposed architecture of PRNG has the best hardware performance and good statistical properties as it passes all fifteen NIST statistical benchmark tests while it can operate at 79.101-MHz or 1898.424-Mbps and utilize only 0.036 %, 0.23 %, and 1.77 % from the Zynq (XC7Z045) FPGA's slice registers, slice LUTs, and DSP blocks respectively. Utilizing these PRNGs, we design two 16 × 16 substitution boxes (S-boxes). The proposed S-boxes fulfill the following criteria: Bijective, Balanced, Non-linearity, Dynamic Distance, Strict Avalanche Criterion (SAC) and BIC non-linearity criterion. To demonstrate these PRNGs and S-boxes, a new three different scheme of image encryption algorithms have been developed: a) Encryption using S-box-1, b) Encryption using S-box-2 and, c) Two times encryption using S-box-1 and S-box-2. To demonstrate that the proposed cryptosystem is highly secure, we perform the security analysis (in terms of the correlation coefficient, key space, NPCR, UACI, information entropy and image encryption quantitatively in terms of (MSE, PSNR and SSIM)).     

Theoretical study on a kind of cyclization mechanism of boron trichloride and hexamethyldisilazane to form the borazine ring for SiBCN ceramics precursor

Borazine rings act as a pivotal part in siliconboroncarbonitride ceramics (SiBCN) for high-temperature stability and great resistance to crystallization. A detailed investigation of the ring formation mechanism will guide the design and synthesis of SiBCN to meet application requirements under extreme conditions. Boron trichloride (BCl₃) and hexamethyldisilazane (HN(SiMe₃)₂) are common raw materials for the synthesis of precursors for SiBCN. In this paper, quantum chemical calculation was used to study the cyclization reaction mechanism between BCl₃ and HN(SiMe₃)₂ to form trichloroborazine (TCBZ) at the MP2/6-31G (d,p) level of theory. We discussed the structure properties, reaction pathways, energy barriers, reaction rates, and other aspects in detail. The results show that BCl₃ and HN(SiMe₃)₂ alternately participate in the reaction process, accompanied by the release of trimethylchlorosilane (TMCS), and that the entire reaction shows an absolute advantage in terms of energy. In the Step by step reaction, lower reaction barriers are formed due to the introduction of BCl₃ with more heat released compared to that for the introduction of HN(SiMe₃)₂. The final single-molecule cyclization and TMCS elimination steps are found to be faster compared to all previous bimolecular reactions.     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

An adaptive image steganographic scheme based on Noise Visibility Function and an optimal chaotic based encryption method

Steganography is the science of hiding secret message in an appropriate digital multimedia in such a way that the existence of the embedded message should be invisible to anyone apart from the sender or the intended recipient. This paper presents an irreversible scheme for hiding a secret image in the cover image that is able to improve both the visual quality and the security of the stego-image while still providing a large embedding capacity. This is achieved by a hybrid steganography scheme incorporates Noise Visibility Function (NVF) and an optimal chaotic based encryption scheme. In the embedding process, first to reduce the image distortion and to increase the embedding capacity, the payload of each region of the cover image is determined dynamically according to NVF. NVF analyzes the local image properties to identify the complex areas where more secret bits should be embedded. This ensures to maintain a high visual quality of the stego-image as well as a large embedding capacity. Second, the security of the secret image is brought about by an optimal chaotic based encryption scheme to transform the secret image into an encrypted image. Third, the optimal chaotic based encryption scheme is achieved by using a hybrid optimization of Particle Swarm Optimization (PSO) and Genetic Algorithm (GA) which is allowing us to find an optimal secret key. The optimal secret key is able to encrypt the secret image so as the rate of changes after embedding process be decreased which results in increasing the quality of the stego-image. In the extracting process, the secret image can be extracted from the stego-image losslessly without referring to the original cover image. The experimental results confirm that the proposed scheme not only has the ability to achieve a good trade-off between the payload and the stego-image quality, but also can resist against the statistics and image processing attacks.     

Quantum computation based bundling optimization for combinatorial auction in freight service procurements

Combinatorial auction is a useful trade manner for transportation service procurements in e-marketplaces. To enhance the competition of combinatorial auction, a novel auction mechanism of two-round bidding with bundling optimization is proposed. As the recommended the auction mechanism, the shipper/auctioneer integrates the objects into several bundles based on the bidding results of first round auction. Then, carriers/bidders bid for the object bundles in second round. The bundling optimization is described as a multi-objective model with two criteria on price complementation and combination consistency. A Quantum Evolutionary Algorithm (QEA) with β-based rotation gate and the encoding scheme based on non-zero elements in complementary coefficient matrix is developed for the model solution. Comparing with a Contrast Genetic Algorithm, QEA can achieve better computational performances for small and middle size problems.     

Formation of ST12 phase Ge nanoparticles in ZnO thin films

In this work, we focus on the Ge nanoparticles (Ge-np) embedded ZnO multilayered thin films. Effects of reactive and nonreactive growth of ZnO layers on the rapid thermal annealing (RTA) induced formation of Ge-np have been specifically investigated. The samples were deposited by sequential r.f. and d.c. sputtering of ZnO and Ge thin film layers, respectively on Si substrates. As-prepared thin film samples have been exposed to an ex-situ RTA at 600 °C for 60 s under forming gas atmosphere. Structural characterizations have been performed by X-ray Diffraction (XRD), Raman scattering, Secondary Ion Mass Spectroscopy (SIMS), and Scanning Electron Microscopy (SEM) techniques. It has been realized that reactive or nonreactive growth of ZnO layers significantly influences the morphology of the ZnO: Ge samples, most prominently the crystal structure of Ge-np. XRD and Raman analysis have revealed that while reactive growth results in a mixture of diamond cubic (DC) and simple tetragonal (ST12) Ge-np, nonreactive growth leads to the formation of only DC Ge-np upon RTA process. Formation of ST12 Ge-np has been discussed based on structural differences due to reactive and nonreactive growth of ZnO embedding layer.     

Narrow-band emitters in LED backlights for liquid-crystal displays

Over the last decade, narrow-band emitters have been recognized as key enablers for light emitting diodes (LEDs) backlights in liquid-crystal displays (LCDs) by competing with other display technologies. Today, efforts have been devoted to the exploration of narrow-band green/red luminescent materials with high quantum efficiency and excellent stability to optimize the performance of LED backlights. This review first presents an overview of the significant progress made in the development of narrow-band emitters used in LED backlights for LCDs with the emphasis on the versatile materials databases from doped phosphors to luminescent II–VI, III-V semiconductor quantum dots, and the recent halide perovskites nanocrystals and bulk metal halides. Subsequently, the correlation of structure-luminescence properties, and the device performance optimization of these emitters have been analyzed. The focus is placed on summarizing and comparing the remarkable examples of outdated and new narrow-band luminescent materials as potential candidates in LED backlights. Finally, the outlooks and challenges in discovering new narrow-band emitters have been proposed.